GENERAL INFO

Title: 000245629
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152309
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H3Cl4NO4
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2501.28738169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0030 0.1618 -1.6069 5.2572

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4825 -119.6749 -131.7667 0.2046 -3.2421 1.1565

JOB |

Energies

Energy Value Units
SCF Done: -2501.28737974 Eh
Zero-point correction 0.100233 Eh
Thermal correction to Energy 0.117838 Eh
Thermal correction to Enthalpy 0.118782 Eh
Thermal correction to Gibbs Free Energy 0.050382 Eh
Sum of electronic and zero-point Energies -2501.187147 Eh
Sum of electronic and thermal Energies -2501.169542 Eh
Sum of electronic and thermal Enthalpies -2501.168598 Eh
Sum of electronic and thermal Free Energies -2501.236998 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9798 0.1050 -1.6815 5.2570

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0897 -119.5744 -131.8323 -0.0317 -3.4197 0.2861

Report data Creative Commons License
This HTML file Creative Commons License